Summary

IMPPAT Phytochemical identifier: IMPHY016802

Phytochemical name: Mercapto-p-menthan-3-one, cis-

Synonymous chemical names:
p-menthan-3-one,cis

External chemical identifiers:
CID:71587112, ZINC:ZINC000095618196, FDASRS:FE1QQR929L

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Chemical structure information

SMILES:
CC([C@@H]1CC[C@](CC1=O)(C)S)C

InChI:
InChI=1S/C10H18OS/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-8,12H,4-6H2,1-3H3/t8-,10-/m0/s1

InChIKey:
LCFWUUYRTYROGC-WPRPVWTQSA-N

DeepSMILES:
CC[C@@H]CC[C@]CC6=O)))C)S)))))C

Functional groups:
CC(C)=O, CS

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids, Monocyclic monoterpenoids

NP-Likeness score: 1.782

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Chemical structure download